2-[1-(4-amino-4-oxobutyl)-5-chlorobenzimidazol-2-yl]sulfanylacetic acid

C13H14ClN3O3S — CID 60863617

IUPAC2-[1-(4-amino-4-oxobutyl)-5-chlorobenzimidazol-2-yl]sulfanylacetic acid
SMILESNC(=O)CCCn1c(SCC(=O)O)nc2cc(Cl)ccc21
InChIInChI=1S/C13H14ClN3O3S/c14-8-3-4-10-9(6-8)16-13(21-7-12(19)20)17(10)5-1-2-11(15)18/h3-4,6H,1-2,5,7H2,(H2,15,18)(H,19,20)
InChIKeyOJMVQUVEQZOXFC-UHFFFAOYSA-N
MW327.79 g/mol
LogP2.13
Rot. Bonds7

About 2-[1-(4-amino-4-oxobutyl)-5-chlorobenzimidazol-2-yl]sulfanylacetic acid

2-[1-(4-amino-4-oxobutyl)-5-chlorobenzimidazol-2-yl]sulfanylacetic acid (PubChem CID 60863617) has the molecular formula C13H14ClN3O3S and a molecular weight of 327.79 g/mol. Its IUPAC name is 2-[1-(4-amino-4-oxobutyl)-5-chlorobenzimidazol-2-yl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[1-(4-amino-4-oxobutyl)-5-chlorobenzimidazol-2-yl]sulfanylacetic acid
PubChem CID60863617
Molecular FormulaC13H14ClN3O3S
Molecular Weight327.79 g/mol
Exact Mass327.04
IUPAC Name2-[1-(4-amino-4-oxobutyl)-5-chlorobenzimidazol-2-yl]sulfanylacetic acid
SMILESNC(=O)CCCn1c(SCC(=O)O)nc2cc(Cl)ccc21
InChIInChI=1S/C13H14ClN3O3S/c14-8-3-4-10-9(6-8)16-13(21-7-12(19)20)17(10)5-1-2-11(15)18/h3-4,6H,1-2,5,7H2,(H2,15,18)(H,19,20)
InChIKeyOJMVQUVEQZOXFC-UHFFFAOYSA-N
XLogP2.13
TPSA98.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.79
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[5-chloro-1-(3-methylbutyl)benzimidazol-2-yl]sulfanylacetic acid
CID 43659624
2-[5-chloro-1-(cyclopropylmethyl)benzimidazol-2-yl]sulfanylacetic acid
CID 43659617
2-(1-benzyl-5-chlorobenzimidazol-2-yl)sulfanylacetic acid
CID 5011390
2-[5-chloro-1-[2-[ethyl(methyl)amino]ethyl]benzimidazol-2-yl]sulfanylacetic acid
CID 62640374
2-(1-benzyl-5-chlorobenzimidazol-2-yl)sulfanylacetamide
CID 3892285
4-[5-chloro-2-(1-chloroethyl)benzimidazol-1-yl]butanamide
CID 60862901
2-[5-chloro-1-[2-(ethylamino)-2-oxoethyl]benzimidazol-2-yl]sulfanylacetic acid
CID 43659809
2-(5-iodo-1-pentylbenzimidazol-2-yl)sulfanylacetic acid
CID 66080353
5-[5-chloro-2-(1-chloroethyl)benzimidazol-1-yl]pentanamide
CID 106240379
2-[5-bromo-1-(3-fluoropropyl)benzimidazol-2-yl]sulfanylacetic acid
CID 114267011
2-[6-chloro-1-(2-methylsulfanylethyl)benzimidazol-2-yl]sulfanylacetic acid
CID 113316139
2-[6-chloro-1-[3-(methylamino)-3-oxopropyl]benzimidazol-2-yl]sulfanylacetic acid
CID 115470270

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-amino-4-oxobutyl)-5-chlorobenzimidazol-2-yl]sulfanylacetic acid?
The IUPAC name of 2-[1-(4-amino-4-oxobutyl)-5-chlorobenzimidazol-2-yl]sulfanylacetic acid (CID 60863617) is 2-[1-(4-amino-4-oxobutyl)-5-chlorobenzimidazol-2-yl]sulfanylacetic acid.
What is the SMILES notation for 2-[1-(4-amino-4-oxobutyl)-5-chlorobenzimidazol-2-yl]sulfanylacetic acid?
The canonical SMILES for 2-[1-(4-amino-4-oxobutyl)-5-chlorobenzimidazol-2-yl]sulfanylacetic acid is NC(=O)CCCn1c(SCC(=O)O)nc2cc(Cl)ccc21.
What is the InChIKey of 2-[1-(4-amino-4-oxobutyl)-5-chlorobenzimidazol-2-yl]sulfanylacetic acid?
The InChIKey is OJMVQUVEQZOXFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClN3O3S/c14-8-3-4-10-9(6-8)16-13(21-7-12(19)20)17(10)5-1-2-11(15)18/h3-4,6H,1-2,5,7H2,(H2,15,18)(H,19,20).
What are the key properties of 2-[1-(4-amino-4-oxobutyl)-5-chlorobenzimidazol-2-yl]sulfanylacetic acid?
2-[1-(4-amino-4-oxobutyl)-5-chlorobenzimidazol-2-yl]sulfanylacetic acid has a molecular weight of 327.79 g/mol, XLogP of 2.13, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-amino-4-oxobutyl)-5-chlorobenzimidazol-2-yl]sulfanylacetic acid is sourced from PubChem (CID 60863617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).